Electric quadrupole polarizabilities of nuclear magnetic shielding in some small molecules

Autores
<div class="autor_fcen" id="3115">Ferraro, M.B.</div>; <div class="autor_fcen" id="1469">Caputo, M.C.</div>; <div class="autor_fcen" id="6361">Pagola, G.I.</div>; Lazzeretti, P.
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
Versión publicada
Descripción
Computational procedures, based on (i) the Ramsey common origin approach and (ii) the continuous transformation of the origin of the quantum mechanical current density-diamagnetic zero (CTOCD-DZ), were applied at the Hartree-Fock level to determine electric quadrupole polarizabilities of nuclear magnetic shielding for molecules in the presence of a nonuniform electric field with a uniform gradient. The quadrupole polarizabilities depend on the origin of the coordinate system, but values of the magnetic field induced at a reference nucleus, determined via the CTOCD-DZ approach, are origin independent for any calculations relying on the algebraic approximation, irrespective of size and quality of the (gaugeless) basis set employed. On the other hand, theoretical estimates of the induced magnetic field obtained by single-origin methods are translationally invariant only in the limit of complete basis sets. Calculations of electric quadrupole polarizabilities of nuclear magnetic shielding are reported for H2, HF, H2 O, N H3, and C H4 molecules. © 2008 American Institute of Physics.
Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fil:Pagola, G.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina.
Fuente
J Chem Phys 2008;128(4)
Materia
Approximation theory
Computational methods
Current density
Electric field effects
Mathematical transformations
Polarization
Quantum theory
Electric quadrupole polarizabilities
Nuclear magnetic shielding
Magnetic shielding
Nivel de accesibilidad
Acceso abierto
Licencia
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
snrd:HASH01d60c7944e3e04c6da89bd5